UCSF

ZINC20792023

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 28th, 2008 27 No

Popular Name: benzyl-morpholino-BLAHamine benzyl-morpholino-BLAHamine

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Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.39 5.89 -35.71 3 7 1 80 365.461 3 ↓
Hi High (pH 8-9.5) 1.72 6.42 -8.82 3 7 0 83 364.453 3 ↓
Mid Mid (pH 6-8) 1.72 5.76 -31.31 4 7 1 85 365.461 3 ↓
Mid Mid (pH 6-8) 1.72 6.44 -14.58 3 7 0 83 364.453 3 ↓
Mid Mid (pH 6-8) 1.72 5.46 -30.08 4 7 1 85 365.461 3 ↓
Lo Low (pH 4.5-6) 1.39 6.6 -96.24 4 7 2 82 366.469 3 ↓
Lo Low (pH 4.5-6) 0.46 5.74 -30.22 4 7 1 86 365.461 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
BRS3-1-E Bombesin Receptor Subtype-3 (cluster #1 Of 1), Eukaryotic Eukaryotes 3557 0.28 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BRS3_HUMAN P32247 Bombesin Like Receptor 3, Human 10000 0.26 Functional ≤ 10μM
BRS3_RAT Q8K418 Bombesin Receptor Subtype-3, Rat 3557 0.28 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (q) signalling events
Peptide ligand-binding receptors

Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.